Predictive QSAR models estimating ecotoxic hazard of phenylureas: aquatic toxicity

Chemosphere ◽  
1991 ◽  
Vol 23 (4) ◽  
pp. 497-506 ◽  
Author(s):  
Monika Nendza
Keyword(s):  
2013 ◽  
Vol 41 (1) ◽  
pp. 49-64 ◽  
Author(s):  
Stefano Cassani ◽  
Simona Kovarich ◽  
Ester Papa ◽  
Partha Pratim Roy ◽  
Magnus Rahmberg ◽  
...  

2016 ◽  
Vol 18 (16) ◽  
pp. 4393-4406 ◽  
Author(s):  
Paola Gramatica ◽  
Stefano Cassani ◽  
Alessandro Sangion

New externally validated QSAR models for aquatic toxicity of PCPs are proposed and applicable in QSARINS for thea priorichemical design of environmentally safer PCPs.


2008 ◽  
Vol 21 (3) ◽  
pp. 739-745 ◽  
Author(s):  
Elton Zvinavashe ◽  
Hans van den Berg ◽  
Ans E. M. F. Soffers ◽  
Jacques Vervoort ◽  
Andreas Freidig ◽  
...  

Chemosphere ◽  
2008 ◽  
Vol 72 (5) ◽  
pp. 772-780 ◽  
Author(s):  
Andrea Colombo ◽  
Emilio Benfenati ◽  
Mati Karelson ◽  
Uko Maran
Keyword(s):  

Author(s):  
Tripathi RB ◽  
Jain J ◽  
Siddiqui AW

The Peroxisome proliferators-activated receptors (PPARs) are one of the nuclear fatty acid receptors, which contain a type II zincfinger DNA binding pattern and a hydrophobic ligand binding pocket. These receptors are thought to play an essential role in metabolic diseasessuch as obesity, insulin resistance, and coronary artery disease. Therefore Peroxisome Proliferators-Activated Receptor (PPARγ) activators havedrawn great recent attention in the clinical management of type 2 diabetes mellitus, prompting several attempts to discover and optimize newPPARγ activators. Objective: The aim of the study was to finding new selective human PPARγ (PPARγ) modulators that are able to improveglucose homeostasis with reduced side effects compared with TZDs and identify the specific molecular descriptor and structural constraint toimprove the agonist activity of PPARγ analogs. Material and Method: Software’s that was used for this study include S.P. Gupta QSARsoftware (QSAR analysis), Valstat (Comparative QSAR analysis and calculation of L-O-O, Q2, r2, Spress), BILIN (Comparative QSAR analysisand calculation of Q2, r, S, Spress, and F), etc., allowing directly performing statistical analysis. Then multiple linear regression based QSARsoftware (received from BITS-Pilani, India) generates QSAR equations. Result and Discussion: In this study, we explored the quantitativestructure–activity relationship (QSAR) study of a series of meta-substituted Phenyl-propanoic acids as Peroxisome Proliferators Gamma activatedreceptor agonists (PPARγ).The activities of meta-substituted Phenyl-propanoic acids derivatives correlated with various physicochemical, electronic and steric parameters.Conclusion: The identified QSAR models highlighted the significance of molar refractivity and hydrophobicity to the biological activity.


1997 ◽  
Vol 35 (2-3) ◽  
pp. 7-14 ◽  
Author(s):  
A. Schnell ◽  
M. J. Sabourin ◽  
S. Skog ◽  
M. Garvie

As part of an extensive audit of the Alkaline-Peroxide Mechanical Pulping (APMPTM) plant at the Malette Quebec Inc. mill in St. Raymond, Que., effluents were sampled from various stages of the process for comprehensive chemical characterizations, aquatic toxicity testing and anaerobic biotreatability assessments. In addition, untreated and secondary treated combined effluent from the integrated paper mill were sampled to determine the effectiveness of a conventional activated sludge process at the mill site. During the one-day sampling period, the APMP plant processed a mixed wood furnish consisting of 50% spruce/balsam fir and 50% aspen, with a chemical charge of 3.5% sodium hydroxide and 3.8% hydrogen peroxide on oven-dry fibre, while the Machine Finish Coated (MFC) paper production rate was 100 odt/d (oven dry metric tonnes per day). Measured production-specific contaminant discharge loadings from the novel APMP process were 56 kg BOD5/odt and 155 kg COD/odt in a combined effluent flow of 28 m3/odt. Sources of process effluent were chip washing, three stages of wood chip pretreatment and chemical impregnation (i.e., Impressafiner stages), interstate washing and pulp cleaning. The three Impressafiner pressates were found to be the most concentrated (i.e., 12-26 g COD/L) and toxic streams. Microtox testing of the pressates revealed EC50 concentrations of 0.07-0.34% v/v. The warm and concentrated effluents generated by the non-sulphur APMP process were found to be highly amenable to anaerobic degradation as determined by batch bioassay testing. Filterable BOD5 and COD(f) of the process effluents were reduced by 87-95% and 70-77%, respectively, with corresponding theoretical methane yields being attained. Acid-soluble dissolved lignin compounds exhibited biorecalcitrance, as revealed by limited removals of 34-55%, and were the main constituents contributing to residual COD(f), while resin and fatty acids (RFA) were reduced by 80-94%. The conservatively operated full scale activated sludge treatment process achieved a similar high 74% COD(f) removal from the whole mill effluent, while BOD5 and RFA reductions were virtually complete and the treated effluent was non-toxic, as measured by Microtox.


2018 ◽  
Vol 25 (11) ◽  
pp. 1015-1023 ◽  
Author(s):  
Piercosimo Tripaldi ◽  
Andrés Pérez-González ◽  
Cristian Rojas ◽  
Johann Radax ◽  
Davide Ballabio ◽  
...  
Keyword(s):  

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